2-[4-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]benzonitrile

C34H40F3N7O5S2 — CID 69081133

About 2-[4-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]benzonitrile

2-[4-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]benzonitrile (PubChem CID 69081133) has the molecular formula C34H40F3N7O5S2 and a molecular weight of 747.87 g/mol. Its IUPAC name is 2-[4-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]benzonitrile
• PubChem CID: 69081133
• Molecular Formula: C34H40F3N7O5S2
• Molecular Weight: 747.87 g/mol
• Exact Mass: 747.25
• IUPAC Name: 2-[4-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]benzonitrile
• SMILES: CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2CC(O)CN2CCN(c3ccccc3C#N)CC2)C1
• InChI: InChI=1S/C34H40F3N7O5S2/c1-51(47,48)43-9-8-30-27(22-43)33(24-6-7-28(34(35,36)37)31(18-24)50-23-32(46)42-14-16-49-17-15-42)39-44(30)21-26(45)20-40-10-12-41(13-11-40)29-5-3-2-4-25(29)19-38/h2-7,18,26,45H,8-17,20-23H2,1H3
• InChIKey: WBGOLWBURGPBOC-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 135.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.87
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]benzonitrile?

The IUPAC name of 2-[4-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]benzonitrile (CID 69081133) is 2-[4-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for 2-[4-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]benzonitrile?

The canonical SMILES for 2-[4-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]benzonitrile is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2CC(O)CN2CCN(c3ccccc3C#N)CC2)C1.

What is the InChIKey of 2-[4-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]benzonitrile?

The InChIKey is WBGOLWBURGPBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N7O5S2/c1-51(47,48)43-9-8-30-27(22-43)33(24-6-7-28(34(35,36)37)31(18-24)50-23-32(46)42-14-16-49-17-15-42)39-44(30)21-26(45)20-40-10-12-41(13-11-40)29-5-3-2-4-25(29)19-38/h2-7,18,26,45H,8-17,20-23H2,1H3.

What are the key properties of 2-[4-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]benzonitrile?

2-[4-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]benzonitrile has a molecular weight of 747.87 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 69081133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).